N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(hydroxymethyl)-2-methylpentanamide

C23H28F7NO2 — CID 134510877

IUPACN-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(hydroxymethyl)-2-methylpentanamide
SMILESCCCC(C)(CO)C(=O)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C23H28F7NO2/c1-3-10-20(2,12-32)19(33)31-18-9-8-16-15-7-5-14(11-13(15)4-6-17(16)18)21(24,22(25,26)27)23(28,29)30/h5,7,11,16-18,32H,3-4,6,8-10,12H2,1-2H3,(H,31,33)/t16-,17+,18+,20?/m0/s1
InChIKeyBEJQHRJSKDCBFE-XMIICXPASA-N
MW483.47 g/mol
LogP5.70
Rot. Bonds6

About N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(hydroxymethyl)-2-methylpentanamide

N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(hydroxymethyl)-2-methylpentanamide (PubChem CID 134510877) has the molecular formula C23H28F7NO2 and a molecular weight of 483.47 g/mol. Its IUPAC name is N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(hydroxymethyl)-2-methylpentanamide.

Molecular Properties

Compound NameN-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(hydroxymethyl)-2-methylpentanamide
PubChem CID134510877
Molecular FormulaC23H28F7NO2
Molecular Weight483.47 g/mol
Exact Mass483.20
IUPAC NameN-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(hydroxymethyl)-2-methylpentanamide
SMILESCCCC(C)(CO)C(=O)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C23H28F7NO2/c1-3-10-20(2,12-32)19(33)31-18-9-8-16-15-7-5-14(11-13(15)4-6-17(16)18)21(24,22(25,26)27)23(28,29)30/h5,7,11,16-18,32H,3-4,6,8-10,12H2,1-2H3,(H,31,33)/t16-,17+,18+,20?/m0/s1
InChIKeyBEJQHRJSKDCBFE-XMIICXPASA-N
XLogP5.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.47
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(hydroxymethyl)-2-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(hydroxymethyl)-2-methylpentanamide?
The IUPAC name of N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(hydroxymethyl)-2-methylpentanamide (CID 134510877) is N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(hydroxymethyl)-2-methylpentanamide.
What is the SMILES notation for N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(hydroxymethyl)-2-methylpentanamide?
The canonical SMILES for N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(hydroxymethyl)-2-methylpentanamide is CCCC(C)(CO)C(=O)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(hydroxymethyl)-2-methylpentanamide?
The InChIKey is BEJQHRJSKDCBFE-XMIICXPASA-N. The full InChI is InChI=1S/C23H28F7NO2/c1-3-10-20(2,12-32)19(33)31-18-9-8-16-15-7-5-14(11-13(15)4-6-17(16)18)21(24,22(25,26)27)23(28,29)30/h5,7,11,16-18,32H,3-4,6,8-10,12H2,1-2H3,(H,31,33)/t16-,17+,18+,20?/m0/s1.
What are the key properties of N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(hydroxymethyl)-2-methylpentanamide?
N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(hydroxymethyl)-2-methylpentanamide has a molecular weight of 483.47 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(hydroxymethyl)-2-methylpentanamide is sourced from PubChem (CID 134510877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).